3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 0 0 0 0 0 0999 V2000
5.5150 -1.0702 -1.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0155 -3.6192 2.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3036 -3.5060 -2.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5700 4.9807 0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5854 3.9351 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 -2.4797 1.0994 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6595 1.8229 -0.5902 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4921 3.0118 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6845 -1.6287 -1.3739 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0333 -0.7562 1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4854 -1.6706 2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 -0.4325 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5544 0.5647 2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 -1.4774 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7276 -2.8893 2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1124 -1.6763 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3795 1.3520 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9629 -0.5939 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0163 0.7956 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 2.7179 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 -2.9054 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4664 1.7561 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6910 -2.4644 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5997 2.7846 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6161 1.9151 -3.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -1.2826 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 -3.2287 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3633 -0.9122 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9892 -2.7712 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 0.3018 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4706 1.5339 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5107 0.2429 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3333 -2.9917 -3.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2051 2.7069 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2452 1.4159 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5924 2.6478 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3580 3.8705 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8014 -1.0865 3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -2.0046 3.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2180 0.1239 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1444 0.2213 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7159 1.1694 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 0.3216 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8524 -2.3583 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9481 -1.8261 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 -3.4515 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3926 -3.5692 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 -2.3138 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 -1.3655 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4136 3.5122 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9470 0.7727 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2243 3.8129 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2677 2.6373 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2015 2.6879 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1251 2.8943 -3.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 1.1518 -3.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2336 1.8187 -3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 -0.6785 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -4.1547 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3903 1.6018 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0368 -0.7086 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4659 -3.6850 -4.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0541 -2.0161 -3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2838 -2.9293 -2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6569 3.6445 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3252 1.3485 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0961 5.7995 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 21 2 0 0 0 0
3 29 1 0 0 0 0
3 33 1 0 0 0 0
4 37 1 0 0 0 0
4 67 1 0 0 0 0
5 37 2 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
8 20 2 0 0 0 0
9 28 2 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 60 1 0 0 0 0
32 35 2 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
35 66 1 0 0 0 0
36 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)pyridin-2-yl]benzoic acid
4.2 InChl
InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36)
4.3 InChlKey
LXZMHBHEXAELHH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C2=C(CC3(CCN(CC3)C(=O)C4=CC(=NC(=C4)OC)C5=CC=C(C=C5)C(=O)O)CC2=O)C=N1
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
